constitution module

structure. You can get 30 molecular connectivity descriptors. You can freely

use and distribute it. If you hava any problem, you could contact with us timely!

Authors: Zhijiang Yao and Dongsheng Cao.

Date: 2016.06.04

Email: gadsby@163.com and oriental-cds@163.com

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constitution.CalculateAllAtomNumber(mol)

Calculation of all atom counts in a molecule

—->nta

Usage:

result=CalculateAllAtomNumber(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

constitution.CalculateAromaticBondNumber(mol)

Calculation of aromatic bond counts in a molecule

—->naro

Usage:

result=CalculateAromaticBondNumber(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

constitution.CalculateAverageMolWeight(mol)

Calcualtion of average molecular weight

Note that not including H

—->AWeight

Usage:

result=CalculateAverageMolWeight(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

constitution.CalculateBromineNumber(mol)

Calculation of Bromine counts in a molecule

—->ncobr

Usage:

result=CalculateBromineNumber(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

constitution.CalculateCarbonNumber(mol)

Calculation of Carbon number in a molecule

—->ncarb

Usage:

result=CalculateCarbonNumber(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

constitution.CalculateChlorinNumber(mol)

Calculation of Chlorin counts in a molecule

—->ncocl

Usage:

result=CalculateChlorinNumber(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

constitution.CalculateDoubleBondNumber(mol)

Calculation of double bond counts in a molecule

—->ndb

Usage:

result=CalculateDoubleBondNumber(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

constitution.CalculateFluorinNumber(mol)

Calculation of Fluorin counts in a molecule

—->ncof

Usage:

result=CalculateFluorinNumber(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

constitution.CalculateHacceptorNumber(mol)

Calculation of Hydrogen bond acceptor counts in a molecule

—->naccr

Usage:

result=CalculateHacceptorNumber(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

constitution.CalculateHalogenNumber(mol)

Calculation of Halogen counts in a molecule

—->nhal

Usage:

result=CalculateHalogenNumber(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

constitution.CalculateHdonorNumber(mol)

Calculation of Hydrongen bond donor counts in a molecule

—->ndonr

Usage:

result=CalculateHdonorNumber(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

constitution.CalculateHeavyAtomNumber(mol)

Calculation of Heavy atom counts in a molecule

—->nhev

Usage:

result=CalculateHeavyAtomNumber(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

constitution.CalculateHeteroNumber(mol)

Calculation of Hetero counts in a molecule

—->nhet

Usage:

result=CalculateHeteroNumber(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

constitution.CalculateHydrogenNumber(mol)

Calculation of Number of Hydrogen in a molecule

—->nhyd

Usage:

result=CalculateHydrogenNumber(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

constitution.CalculateIodineNumber(mol)

Calculation of Iodine counts in a molecule

—->ncoi

Usage:

result=CalculateIodineNumber(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

constitution.CalculateMolWeight(mol)

Calculation of molecular weight

Note that not including H

—->Weight

Usage:

result=CalculateMolWeight(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

constitution.CalculateNitrogenNumber(mol)

Calculation of Nitrogen counts in a molecule

—->nnitro

Usage:

result=CalculateNitrogenNumber(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

constitution.CalculateOxygenNumber(mol)

Calculation of Oxygen counts in a molecule

—->noxy

Usage:

result=CalculateOxygenNumber(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

constitution.CalculatePath1(mol)

constitution.CalculatePath2(mol)

constitution.CalculatePath3(mol)

constitution.CalculatePath4(mol)

constitution.CalculatePath5(mol)

constitution.CalculatePath6(mol)

constitution.CalculatePhosphorNumber(mol)

Calcualtion of Phosphor number in a molecule

—->nphos

Usage:

result=CalculatePhosphorNumber(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

constitution.CalculateRingNumber(mol)

Calculation of ring counts in a molecule

—->nring

Usage:

result=CalculateRingNumber(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

constitution.CalculateRotationBondNumber(mol)

Calculation of rotation bonds counts in a molecule

—->nrot

Note that this is the same as calculation of single bond

counts in a molecule.

Usage:

result=CalculateRotationBondNumber(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

constitution.CalculateSingleBondNumber(mol)

Calculation of single bond counts in a molecule

—->nsb

Usage:

result=CalculateSingleBondNumber(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

constitution.CalculateSulfurNumber(mol)

Calculation of Sulfur counts in a molecule

—->nsulph

Usage:

result=CalculateSulfurNumber(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

constitution.CalculateTripleBondNumber(mol)

Calculation of triple bond counts in a molecule

—->ntb

Usage:

result=CalculateTripleBondNumber(mol)

Input: mol is a molecule object.

Output: result is a numeric value.

constitution.GetConstitutional(mol)

Get the dictionary of constitutional descriptors for given moelcule mol

Usage:

result=GetConstitutional(mol)

Input: mol is a molecule object.

Output: result is a dict form containing all constitutional values.